4-ethyl-3-({1-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 616441
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)[C@@H](n2nnnc2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)[C@@H](n1cnnn1)C
• InChI: InChI=1S/C14H22N8O2/c1-3-21-12(16-17-14(21)24)8-11-4-6-20(7-5-11)13(23)10(2)22-9-15-18-19-22/h9-11H,3-8H2,1-2H3,(H,17,24)/t10-/m0/s1
• InChIKey: AOVWJRVIFVFEEB-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(2S)-2-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45445174
• LogD (pH = 7.4): -0.45475394
• Log P: -0.45444778
• 摩尔折射率: 98.8529 cm^3
• 极化性: 32.299686 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.85
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5